2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid

C14H16N2O2 — CID 63804633

IUPAC2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
SMILESCCn1nc(C)c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C14H16N2O2/c1-4-16-10(3)13(9(2)15-16)11-7-5-6-8-12(11)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyIMXVQKFPGYFOKA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds3

About 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid

2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid (PubChem CID 63804633) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
PubChem CID63804633
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
SMILESCCn1nc(C)c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C14H16N2O2/c1-4-16-10(3)13(9(2)15-16)11-7-5-6-8-12(11)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyIMXVQKFPGYFOKA-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid (CID 63804633) is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid is CCn1nc(C)c(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid?
The InChIKey is IMXVQKFPGYFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-16-10(3)13(9(2)15-16)11-7-5-6-8-12(11)14(17)18/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid?
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 63804633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).